Crystal structure analysis by data assimilation of X-ray diffraction experiment and simulation

Prediction of crystal structure from the chemical composition has been a long-standing challenge in natural science. Although various numerical methods have been developed over the last decades, it remains still tricky to numerically predict crystal structures comprising more than several tens of atoms in the supercell. We propose a new "data assimilation" approach for crystal structure prediction from numerical simulations with support of X-ray diffraction experimental data. We show that even if the experimental data is insufficient for conventional structure analysis, it can still support and substantially accelerate structure simulation. (author)